Chlorine in PDB 6i0b: Human Butyrylcholinesterase in Complex with the S Enantiomer of A Chlorotacrine-Tryptophan Multi-Target Inhibitor.

All present enzymatic activity of Human Butyrylcholinesterase in Complex with the S Enantiomer of A Chlorotacrine-Tryptophan Multi-Target Inhibitor.:
3.1.1.8;

The structure of Human Butyrylcholinesterase in Complex with the S Enantiomer of A Chlorotacrine-Tryptophan Multi-Target Inhibitor., PDB code: 6i0b was solved by X.Brazzolotto, F.Nachon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.22 / 2.38
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	154.351, 154.351, 128.039, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 24.4

The binding sites of Chlorine atom in the Human Butyrylcholinesterase in Complex with the S Enantiomer of A Chlorotacrine-Tryptophan Multi-Target Inhibitor. (pdb code 6i0b). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Butyrylcholinesterase in Complex with the S Enantiomer of A Chlorotacrine-Tryptophan Multi-Target Inhibitor., PDB code: 6i0b:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Butyrylcholinesterase in Complex with the S Enantiomer of A Chlorotacrine-Tryptophan Multi-Target Inhibitor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Butyrylcholinesterase in Complex with the S Enantiomer of A Chlorotacrine-Tryptophan Multi-Target Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl613 b:49.3 occ:1.00 CL A:9A5613 0.0 49.3 1.0 CBB A:9A5613 1.7 40.7 1.0 CAK A:9A5613 2.6 44.8 1.0 CAF A:9A5613 2.7 50.5 1.0 CE2 A:TRP430 3.2 46.9 1.0 CB A:ALA328 3.2 44.9 1.0 NE1 A:TRP430 3.3 45.8 1.0 CZ2 A:TRP430 3.5 45.7 1.0 SD A:MET437 3.7 53.9 1.0 CD2 A:TRP430 3.8 50.1 1.0 CE1 A:TYR440 3.9 49.1 1.0 CD1 A:TRP430 3.9 48.2 1.0 CAI A:9A5613 3.9 49.6 1.0 CBG A:9A5613 4.0 45.6 1.0 CA A:ALA328 4.0 46.5 1.0 CG A:TRP430 4.1 49.2 1.0 CH2 A:TRP430 4.2 47.2 1.0 CB A:MET437 4.4 49.2 1.0 CE A:MET434 4.4 49.0 1.0 OH A:TYR440 4.4 52.6 1.0 CE3 A:TRP430 4.4 44.8 1.0 CG A:MET437 4.5 55.9 1.0 CBJ A:9A5613 4.5 43.5 1.0 CZ3 A:TRP430 4.6 44.8 1.0 CZ A:TYR440 4.6 48.5 1.0 CE A:MET437 4.8 48.6 1.0 CD1 A:TYR440 4.8 49.9 1.0 C A:ALA328 5.0 49.7 1.0 N A:ALA328 5.0 46.5 1.0 O A:ALA328 5.0 48.9 1.0

Chlorine binding site 2 out of 2 in the Human Butyrylcholinesterase in Complex with the S Enantiomer of A Chlorotacrine-Tryptophan Multi-Target Inhibitor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Butyrylcholinesterase in Complex with the S Enantiomer of A Chlorotacrine-Tryptophan Multi-Target Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl621 b:90.1 occ:1.00 O A:HOH809 3.0 67.0 1.0 O A:HOH784 3.0 48.7 1.0 ND2 A:ASN85 3.8 41.8 1.0 CB A:HIS126 4.3 47.0 1.0 CB A:ASN85 4.3 41.7 1.0 CG A:ASN85 4.6 51.3 1.0 N A:HIS126 4.8 48.6 1.0

K.Chalupova, J.Korabecny, M.Bartolini, B.Monti, D.Lamba, R.Caliandro, A.Pesaresi, X.Brazzolotto, A.J.Gastellier, F.Nachon, J.Pejchal, M.Jarosova, V.Hepnarova, D.Jun, M.Hrabinova, R.Dolezal, J.Zdarova Karasova, M.Mzik, Z.Kristofikova, J.Misik, L.Muckova, P.Jost, O.Soukup, M.Benkova, V.Setnicka, L.Habartova, M.Chvojkova, L.Kleteckova, K.Vales, E.Mezeiova, E.Uliassi, M.Valis, E.Nepovimova, M.L.Bolognesi, K.Kuca. Novel Tacrine-Tryptophan Hybrids: Multi-Target Directed Ligands As Potential Treatment For Alzheimer'S Disease. Eur.J.Med.Chem. V. 168 491 2019.
ISSN: ISSN 0223-5234
PubMed: 30851693
DOI: 10.1016/J.EJMECH.2019.02.021